Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(3R,11E)-16-Hydroxy-3-methyl-14-(2-oxo-2-phenylethoxy)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
C[C@@H]1CCCC(=O)CCC/C=C/c2cc(cc(c2C(=O)O1)O)OCC(=O)c3ccccc3
InChI=1S/C26H28O6/c1-18-9-8-14-21(27)13-7-3-6-12-20-15-22(16-23(28)25(20)26(30)32-18)31-17-24(29)19-10-4-2-5-11-19/h2,4-6,10-12,15-16,18,28H,3,7-9,13-14,17H2,1H3/b12-6+/t18-/m1/s1
ALQNIJCGTCZRDM-NORHQAJESA-N
CSID:17461895, http://www.chemspider.com/Chemical-Structure.17461895.html (accessed 18:07, May 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.36 (Adapted Stein & Brown method) Melting Pt (deg C): 267.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-015 (Modified Grain method) Subcooled liquid VP: 1.86E-012 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.3815 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.85896 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-013 atm-m3/mole Group Method: 9.74E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.112E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -10.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1034 Biowin2 (Non-Linear Model) : 0.9929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3501 (weeks-months) Biowin4 (Primary Survey Model) : 3.5242 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5027 Biowin6 (MITI Non-Linear Model): 0.1802 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8482 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.48E-010 Pa (1.86E-012 mm Hg) Log Koa (Koawin est ): 15.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21E+004 Octanol/air (Koa) model: 2.3E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.8216 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.608 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.417E+004 Log Koc: 4.383 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.298 (BCF = 198.6) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 2.49E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.913E+009 hours (2.047E+008 days) Half-Life from Model Lake : 5.359E+010 hours (2.233E+009 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0376 1.24 1000 Water 11.5 900 1000 Soil 63.1 1.8e+003 1000 Sediment 25.3 8.1e+003 0 Persistence Time: 1.45e+003 hr
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